Details of the Drug

General Information of Drug (ID: DMAQK0G)

Drug Name

Benzoic acid 2,6-diisopropyl-phenyl ester

Synonyms

Benzoic acid 2,6-diisopropyl-phenyl ester; CHEMBL55916; SCHEMBL8380667; ZINC13779585; Benzoic acid 2,6-diisopropylphenyl ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

282.4

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H22O2
IUPAC Name: [2,6-di(propan-2-yl)phenyl] benzoate
Canonical SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)OC(=O)C2=CC=CC=C2
InChI: InChI=1S/C19H22O2/c1-13(2)16-11-8-12-17(14(3)4)18(16)21-19(20)15-9-6-5-7-10-15/h5-14H,1-4H3
InChIKey: FWWZVJVOMUKVKV-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Propofol analogues. Synthesis, relationships between structure and affinity at GABAA receptor in rat brain, and differential electrophysiological p... J Med Chem. 1998 May 21;41(11):1846-54.